Structure of PDB 1mx9 Chain J Binding Site BS01

Receptor Information

>1mx9 Chain J (length=532) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQP
AEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLN
IYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQY
RLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGE
SAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAI
TAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLG
TVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMLMSYPLSEG
QLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLI
ADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDE
LFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYN
QKEGYLQIGANTQAAQKLKDKEVAFWTNLFAK

Ligand information

Ligand ID

NLX

InChI

InChI=1S/C20H23NO4/c1-3-9-21(2)10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h3-5,15,18,24H,1,6-11H2,2H3/p+1/t15-,18+,19+,20-,21-/m1/s1

InChIKey

PCSQOABIHJXZMR-YNUHATHGSA-O

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	C[N@@+]1(CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)O)CC=C
CACTVS 3.385	C[N@+]1(CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35)CC=C
ACDLabs 12.01	O=C5C3Oc1c2c(ccc1O)CC4C(O)(C23CC[N+]4(C)C/C=C)CC5
OpenEye OEToolkits 1.7.6	C[N+]1(CCC23c4c5ccc(c4OC2C(=O)CCC3(C1C5)O)O)CC=C
CACTVS 3.385	C[N+]1(CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[C]2(O)CCC4=O)c35)CC=C

Formula

C20 H24 N O4

Name

(5A,17R)-4,5-EPOXY-3,14-DIHYDROXY-17-METHYL-6-OXO-17-(2-PROPENYL)-MORPHINANIUM;
N-METHYLNALOXONIUM

PDB chain

1mx9 Chain J Residue 4 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1mx9 Structural Basis of Heroin and Cocaine Metabolism by a Promiscuous Human Drug-Processing Enzyme
Resolution	2.9 Å
Binding residue (original residue number in PDB)	A4093 G4142 G4143 V4146 S4221 L4304 I4359 L4363 M4364 H4468
Binding residue (residue number reindexed from 1)	A73 G122 G123 V126 S201 L284 I339 L342 M343 H447
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	G4142 G4143 S4221 A4222 E4354 H4468
Catalytic site (residue number reindexed from 1)	G122 G123 S201 A202 E334 H447
Enzyme Commision number	3.1.1.1: carboxylesterase. 3.1.1.13: sterol esterase. 3.1.1.56: methylumbelliferyl-acetate deacetylase.

Gene Ontology

	Molecular Function
GO:0004771	sterol ester esterase activity
GO:0047374	methylumbelliferyl-acetate deacetylase activity
GO:0052689	carboxylic ester hydrolase activity
GO:0106435	carboxylesterase activity

	Biological Process
GO:0006629	lipid metabolic process
GO:0006695	cholesterol biosynthetic process
GO:0008203	cholesterol metabolic process
GO:0009636	response to toxic substance
GO:0010875	positive regulation of cholesterol efflux
GO:0010887	negative regulation of cholesterol storage
GO:0016042	lipid catabolic process
GO:0030855	epithelial cell differentiation
GO:0042632	cholesterol homeostasis
GO:0043691	reverse cholesterol transport
GO:0051791	medium-chain fatty acid metabolic process
GO:0070857	regulation of bile acid biosynthetic process
GO:0071397	cellular response to cholesterol
GO:0071404	cellular response to low-density lipoprotein particle stimulus
GO:0090122	cholesterol ester hydrolysis involved in cholesterol transport
GO:0090205	positive regulation of cholesterol metabolic process
GO:0120188	regulation of bile acid secretion

	Cellular Component
GO:0005737	cytoplasm
GO:0005783	endoplasmic reticulum
GO:0005788	endoplasmic reticulum lumen
GO:0005811	lipid droplet
GO:0005829	cytosol

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Cellular Component

External links

PDB	RCSB:1mx9, PDBe:1mx9, PDBj:1mx9
PDBsum	1mx9
PubMed	12679808
UniProt	P23141\|EST1_HUMAN Liver carboxylesterase 1 (Gene Name=CES1)

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